#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1uel n GLN 2 N 0.00 3.33 -1.84 2.12 6.02 -1.26 -0.97 117.38 124.78 1uel n GLN 2 Ca 0.00 -3.66 -0.42 0.00 -0.01 0.00 0.00 57.00 52.91 1uel n GLN 2 Cb 0.00 -3.16 -0.03 0.00 1.02 0.00 0.00 30.24 28.07 1uel n GLN 2 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 1uel s VAL 3 N 2.21 3.30 0.26 5.09 1.01 -0.26 -4.45 120.40 127.57 1uel s VAL 3 Ca 0.46 0.36 -0.29 0.00 0.00 0.00 0.00 61.98 62.50 1uel s VAL 3 Cb 0.00 -3.24 -0.09 0.00 0.00 0.00 0.00 36.38 33.05 1uel s VAL 3 CO 0.02 -0.04 0.96 -0.89 0.00 0.00 0.00 175.10 175.15 1uel s THR 4 N 4.47 4.04 0.18 3.92 2.01 -1.26 -1.14 115.64 127.86 1uel s THR 4 Ca 0.82 1.97 0.10 0.00 0.31 0.00 0.00 61.69 64.88 1uel s THR 4 Cb -0.37 -4.22 -0.04 0.00 0.01 0.00 0.00 72.50 67.87 1uel s THR 4 CO 0.35 0.41 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.78 1uel s LEU 5 N -1.40 2.77 -0.08 4.42 1.43 0.23 -0.80 118.68 125.25 1uel s LEU 5 Ca 0.43 -0.67 -0.00 0.00 -1.03 0.00 0.00 54.13 52.86 1uel s LEU 5 Cb -0.25 -1.49 0.02 0.00 0.03 0.00 0.00 46.19 44.51 1uel s LEU 5 CO 0.31 0.11 -0.04 -0.75 0.23 0.00 0.00 176.35 176.21 1uel s LYS 6 N -2.72 1.02 0.68 1.70 2.47 -0.66 -2.45 119.74 119.78 1uel s LYS 6 Ca 0.23 -0.09 -0.09 0.00 -1.56 0.00 0.00 55.97 54.46 1uel s LYS 6 Cb -0.09 -1.17 0.02 0.00 -1.46 0.00 0.00 37.83 35.14 1uel s LYS 6 CO 0.13 -0.22 1.03 0.95 0.16 0.00 0.00 175.35 177.40 1uel s THR 7 N 1.57 3.25 0.26 3.43 -4.23 0.04 -1.48 115.64 118.48 1uel s THR 7 Ca 0.00 0.18 0.32 0.00 -1.18 0.00 0.00 61.69 61.01 1uel s THR 7 Cb -0.13 -3.37 0.34 0.00 1.34 0.00 0.00 72.50 70.69 1uel s THR 7 CO -0.04 -0.44 2.03 -0.07 -0.54 0.00 0.00 174.62 175.56 1uel h LEU 8 N -0.53 0.00 0.00 4.79 3.38 -1.90 -1.46 115.31 119.60 1uel h LEU 8 Ca -0.45 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.52 1uel h LEU 8 Cb 1.27 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.02 1uel h LEU 8 CO 0.63 0.08 0.00 0.00 0.09 0.00 0.00 178.44 179.23 1uel n GLN 9 N -3.28 0.90 -2.14 1.13 6.02 -1.26 -4.90 117.38 113.84 1uel n GLN 9 Ca -0.01 0.00 -0.19 0.00 -0.01 0.00 0.00 57.00 56.80 1uel n GLN 9 Cb 0.28 -1.25 -0.03 0.00 1.02 0.00 0.00 30.24 30.26 1uel n GLN 9 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 1uel n GLN 10 N -0.75 -1.44 -2.82 -1.09 6.02 -0.55 -5.03 117.38 111.72 1uel n GLN 10 Ca 0.11 0.97 -0.28 0.00 -0.01 0.00 0.00 57.00 57.79 1uel n GLN 10 Cb 0.05 -5.45 -0.02 0.00 1.02 0.00 0.00 30.24 25.84 1uel n GLN 10 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 1uel s GLN 11 N -4.58 3.64 0.02 -1.09 -0.21 -1.26 -4.85 119.66 111.33 1uel s GLN 11 Ca 0.00 0.26 0.02 0.00 0.02 0.00 0.00 55.36 55.66 1uel s GLN 11 Cb 0.00 -2.42 -0.01 0.00 1.00 0.00 0.00 33.01 31.58 1uel s GLN 11 CO 0.00 -0.09 -0.06 0.95 -2.12 0.00 0.00 175.29 173.98 1uel s THR 12 N -2.52 0.41 0.25 -0.19 -4.23 -1.26 -0.78 115.64 107.31 1uel s THR 12 Ca 0.48 -0.59 -0.05 0.00 -1.18 0.00 0.00 61.69 60.35 1uel s THR 12 Cb -0.10 -0.42 -0.02 0.00 1.34 0.00 0.00 72.50 73.30 1uel s THR 12 CO 0.38 -0.13 0.33 -0.36 -0.54 0.00 0.00 174.62 174.30 1uel s PHE 13 N -0.70 0.86 0.01 3.99 0.08 -1.02 -5.01 117.98 116.19 1uel s PHE 13 Ca -0.04 -1.12 0.06 0.00 0.12 0.00 0.00 56.93 55.94 1uel s PHE 13 Cb -0.06 -0.20 -0.02 0.00 -0.57 0.00 0.00 43.02 42.18 1uel s PHE 13 CO -0.00 -0.87 -0.17 0.15 -0.10 0.00 0.00 175.22 174.23 1uel s LYS 14 N -3.90 1.30 -0.20 0.44 1.02 -1.26 -0.60 119.74 116.53 1uel s LYS 14 Ca 0.31 -0.71 -0.00 0.00 0.02 0.00 0.00 55.97 55.58 1uel s LYS 14 Cb 0.03 -1.30 0.05 0.00 -0.52 0.00 0.00 37.83 36.09 1uel s LYS 14 CO 0.13 0.35 -0.03 0.42 -0.92 0.00 0.00 175.35 175.29 1uel s ILE 15 N -0.57 1.17 -1.00 2.17 -1.09 -0.29 -4.99 121.20 116.59 1uel s ILE 15 Ca 0.06 -0.87 -0.23 0.00 -2.23 0.00 0.00 60.65 57.38 1uel s ILE 15 Cb -0.07 -1.45 -0.00 0.00 -1.58 0.00 0.00 42.46 39.35 1uel s ILE 15 CO 0.00 -0.04 1.73 -0.62 -1.23 0.00 0.00 174.94 174.78 1uel s ASP 16 N 1.58 5.82 -0.00 3.58 2.15 -1.26 -1.10 116.67 127.43 1uel s ASP 16 Ca -0.02 -1.20 -0.03 0.00 0.43 0.00 0.00 52.55 51.72 1uel s ASP 16 Cb -0.17 -2.57 -0.04 0.00 -0.30 0.00 0.00 42.92 39.84 1uel s ASP 16 CO -0.07 -2.15 0.20 -0.51 -0.17 0.00 0.00 175.17 172.47 1uel s ILE 17 N 7.62 5.42 -0.41 4.11 1.10 -0.14 -4.74 121.20 134.16 1uel s ILE 17 Ca 0.59 -0.12 -0.28 0.00 -0.51 0.00 0.00 60.65 60.32 1uel s ILE 17 Cb -0.03 -3.55 0.00 0.00 0.15 0.00 0.00 42.46 39.04 1uel s ILE 17 CO -0.03 0.32 1.54 -1.81 -2.11 0.00 0.00 174.94 172.85 1uel s ASP 18 N -1.92 6.15 0.31 4.50 1.11 -1.26 -0.58 116.67 124.98 1uel s ASP 18 Ca 0.28 0.89 0.26 0.00 0.18 0.00 0.00 52.55 54.15 1uel s ASP 18 Cb -0.13 -2.54 1.05 0.00 1.07 0.00 0.00 42.92 42.37 1uel s ASP 18 CO 0.19 -1.57 1.77 1.55 1.18 0.00 0.00 175.17 178.28 1uel h PRO 19 N 11.51 0.00 0.00 8.23 0.13 -1.98 -1.48 132.00 148.41 1uel h PRO 19 Ca -0.29 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.83 1uel h PRO 19 Cb 1.12 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.25 1uel h PRO 19 CO 1.09 0.00 -0.03 0.93 -0.23 0.00 0.00 178.00 179.75 1uel h GLU 20 N 0.00 0.00 0.00 0.86 4.39 -2.01 -3.37 114.58 114.45 1uel h GLU 20 Ca 0.00 0.00 -0.43 0.00 0.34 0.00 0.00 59.36 59.27 1uel h GLU 20 Cb 0.41 0.00 0.07 0.00 -0.10 0.00 0.00 28.75 29.13 1uel h GLU 20 CO 0.00 0.03 0.10 0.39 -1.16 0.00 0.00 179.01 178.37 1uel n GLU 21 N -3.16 -0.01 -2.88 2.33 -0.58 -0.56 -4.95 120.64 110.84 1uel n GLU 21 Ca 0.00 -2.57 -0.20 0.00 -0.42 0.00 0.00 57.16 53.97 1uel n GLU 21 Cb 0.29 -0.59 0.06 0.00 -0.57 0.00 0.00 31.44 30.63 1uel n GLU 21 CO 0.00 0.00 0.00 0.95 -0.48 0.00 0.00 177.13 177.60 1uel s THR 22 N -2.84 2.41 0.45 2.62 -4.23 -1.26 -2.88 115.64 109.91 1uel s THR 22 Ca 0.62 -0.87 0.11 0.00 -1.18 0.00 0.00 61.69 60.37 1uel s THR 22 Cb -0.04 -2.55 0.24 0.00 1.34 0.00 0.00 72.50 71.49 1uel s THR 22 CO 0.41 0.00 2.05 0.58 -0.54 0.00 0.00 174.62 177.12 1uel h VAL 23 N 0.12 1.09 -0.88 2.29 2.07 -1.19 -1.46 116.25 118.29 1uel h VAL 23 Ca -0.35 -0.29 0.04 0.00 0.82 0.00 0.00 66.70 66.92 1uel h VAL 23 Cb 1.28 0.90 -0.05 0.00 -1.52 0.00 0.00 31.29 31.90 1uel h VAL 23 CO 0.43 0.10 0.57 0.50 0.02 0.00 0.00 177.57 179.20 1uel h LYS 24 N 0.24 1.05 -0.28 1.57 1.63 -1.33 -1.72 116.57 117.73 1uel h LYS 24 Ca 0.06 -0.06 -0.12 0.00 -0.85 0.00 0.00 60.65 59.68 1uel h LYS 24 Cb 0.09 -0.24 -0.01 0.00 -0.60 0.00 0.00 32.23 31.47 1uel h LYS 24 CO -0.00 0.69 -0.32 0.00 -3.45 0.00 0.00 179.45 176.37 1uel h ALA 25 N 1.49 0.91 0.07 5.00 0.00 -1.57 -0.59 119.26 124.57 1uel h ALA 25 Ca 0.35 -0.40 0.02 0.00 0.00 0.00 0.00 54.91 54.88 1uel h ALA 25 Cb 0.04 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1uel h ALA 25 CO -0.11 0.62 -0.25 1.25 0.00 0.00 0.00 179.25 180.76 1uel h LEU 26 N 0.51 -0.73 -0.83 0.00 5.85 -1.03 -0.38 115.31 118.69 1uel h LEU 26 Ca 0.06 0.09 0.15 0.00 0.84 0.00 0.00 57.88 59.02 1uel h LEU 26 Cb 0.81 0.29 -0.10 0.00 0.37 0.00 0.00 40.66 42.03 1uel h LEU 26 CO 0.07 -0.33 0.41 0.11 -0.34 0.00 0.00 178.44 178.35 1uel h LYS 27 N -0.43 0.55 -0.44 1.25 1.57 -1.23 -0.79 116.57 117.06 1uel h LYS 27 Ca 0.04 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1uel h LYS 27 Cb 0.48 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.64 1uel h LYS 27 CO -0.18 0.37 0.25 1.05 -0.57 0.00 0.00 179.45 180.37 1uel h GLU 28 N 0.57 0.61 -0.48 3.15 4.11 -0.51 -0.07 114.58 121.97 1uel h GLU 28 Ca 0.46 -0.07 0.00 0.00 0.07 0.00 0.00 59.36 59.83 1uel h GLU 28 Cb 0.68 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.78 1uel h GLU 28 CO -0.38 0.48 0.31 0.87 0.07 0.00 0.00 179.01 180.35 1uel h LYS 29 N 0.58 0.63 0.25 1.06 6.56 -0.55 0.07 116.57 125.17 1uel h LYS 29 Ca 0.16 -0.04 -0.01 0.00 -1.06 0.00 0.00 60.65 59.70 1uel h LYS 29 Cb 0.04 -0.14 -0.00 0.00 -0.57 0.00 0.00 32.23 31.55 1uel h LYS 29 CO -0.03 0.43 -0.15 0.82 -2.06 0.00 0.00 179.45 178.46 1uel h ILE 30 N 0.64 0.69 -0.80 1.86 2.04 -1.00 -0.84 117.51 120.10 1uel h ILE 30 Ca 0.17 0.00 0.04 0.00 1.00 0.00 0.00 64.86 66.08 1uel h ILE 30 Cb -0.06 0.69 -0.05 0.00 -0.74 0.00 0.00 36.82 36.66 1uel h ILE 30 CO -0.04 0.00 0.50 -0.08 0.00 0.00 0.00 178.15 178.53 1uel h GLU 31 N -0.38 0.91 0.22 2.37 4.81 -0.88 -0.32 114.58 121.31 1uel h GLU 31 Ca -0.03 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.14 1uel h GLU 31 Cb 0.31 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.49 1uel h GLU 31 CO 0.03 0.60 -0.12 1.03 -0.73 0.00 0.00 179.01 179.83 1uel h SER 32 N 0.94 -0.28 0.21 1.04 0.87 -0.85 -1.50 113.55 113.99 1uel h SER 32 Ca 0.33 0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.89 1uel h SER 32 Cb 0.08 0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.12 1uel h SER 32 CO -0.14 -0.19 -0.10 -0.08 -0.53 0.00 0.00 176.83 175.79 1uel h GLU 33 N -0.31 -0.27 0.00 2.24 4.57 -0.94 -3.34 114.58 116.52 1uel h GLU 33 Ca -0.03 0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.17 1uel h GLU 33 Cb 0.25 0.06 0.00 0.00 -0.16 0.00 0.00 28.75 28.90 1uel h GLU 33 CO 0.04 0.12 0.00 0.87 -1.18 0.00 0.00 179.01 178.86 1uel h LYS 34 N -0.82 0.00 0.00 1.92 1.79 -1.18 -3.50 116.57 114.78 1uel h LYS 34 Ca -0.03 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.44 1uel h LYS 34 Cb 0.51 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.16 1uel h LYS 34 CO 0.05 0.00 0.00 0.41 -1.08 0.00 0.00 179.45 178.83 1uel n GLY 35 N 1.00 -2.29 0.17 3.86 0.00 -0.57 -4.47 105.19 102.89 1uel n GLY 35 Ca 0.04 -1.24 0.13 0.00 0.00 0.00 0.00 46.02 44.95 1uel n GLY 35 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1uel h LYS 36 N 0.00 0.00 -0.53 1.61 2.10 -1.74 -1.61 116.57 116.40 1uel h LYS 36 Ca 0.00 0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.60 1uel h LYS 36 Cb 0.00 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.31 1uel h LYS 36 CO 0.00 0.00 0.13 -0.44 -2.00 0.00 0.00 179.45 177.14 1uel h ASP 37 N 0.00 0.76 0.00 7.07 3.32 -1.92 -2.83 116.42 122.82 1uel h ASP 37 Ca 0.00 -0.13 -0.19 0.00 0.02 0.00 0.00 57.03 56.73 1uel h ASP 37 Cb 0.27 -0.20 -0.03 0.00 0.22 0.00 0.00 39.33 39.60 1uel h ASP 37 CO 0.00 0.74 -1.04 0.00 -1.72 0.00 0.00 179.24 177.22 1uel h ALA 38 N 1.36 0.21 -2.55 3.45 0.00 -1.55 -3.45 119.26 116.72 1uel h ALA 38 Ca 0.17 -1.07 -0.59 0.00 0.00 0.00 0.00 54.91 53.42 1uel h ALA 38 Cb 0.29 0.63 -0.39 0.00 0.00 0.00 0.00 17.79 18.32 1uel h ALA 38 CO -0.00 0.60 -0.88 -0.06 0.00 0.00 0.00 179.25 178.91 1uel s PHE 39 N -2.33 1.34 0.63 0.00 0.08 -0.69 -5.04 117.98 111.97 1uel s PHE 39 Ca -0.26 -2.27 -0.16 0.00 0.12 0.00 0.00 56.93 54.36 1uel s PHE 39 Cb 0.04 -1.19 -0.01 0.00 -0.57 0.00 0.00 43.02 41.29 1uel s PHE 39 CO 0.57 -0.80 1.10 -1.25 -0.10 0.00 0.00 175.22 174.74 1uel s PRO 40 N 0.18 2.96 0.18 0.24 0.04 -1.07 -3.84 135.00 133.69 1uel s PRO 40 Ca 0.27 1.38 -0.13 0.00 0.04 0.00 0.00 61.00 62.56 1uel s PRO 40 Cb -0.06 -1.97 0.13 0.00 0.04 0.00 0.00 34.50 32.63 1uel s PRO 40 CO -0.13 -1.12 1.80 0.28 0.04 0.00 0.00 177.00 177.87 1uel h VAL 41 N 0.23 1.00 0.00 -0.36 2.07 -1.91 -2.46 116.25 114.82 1uel h VAL 41 Ca -0.47 -0.19 -0.01 0.00 0.82 0.00 0.00 66.70 66.85 1uel h VAL 41 Cb 1.24 0.39 -0.00 0.00 -1.52 0.00 0.00 31.29 31.40 1uel h VAL 41 CO 0.55 0.10 -0.04 0.00 0.02 0.00 0.00 177.57 178.20 1uel h ALA 42 N 1.26 1.04 0.00 1.67 0.00 -1.98 -3.28 119.26 117.97 1uel h ALA 42 Ca 0.22 -0.04 -0.13 0.00 0.00 0.00 0.00 54.91 54.97 1uel h ALA 42 Cb 0.09 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1uel h ALA 42 CO -0.13 0.05 -1.86 0.41 0.00 0.00 0.00 179.25 177.72 1uel n GLY 43 N -0.31 -0.72 3.82 0.00 0.00 -1.12 -5.00 105.19 101.85 1uel n GLY 43 Ca -0.01 -0.31 -0.33 0.00 0.00 0.00 0.00 46.02 45.37 1uel n GLY 43 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1uel s GLN 44 N -2.74 4.22 0.12 1.61 -2.07 -0.94 -2.72 119.66 117.14 1uel s GLN 44 Ca -0.06 1.07 0.07 0.00 -1.82 0.00 0.00 55.36 54.61 1uel s GLN 44 Cb 0.07 -2.27 -0.04 0.00 -1.09 0.00 0.00 33.01 29.69 1uel s GLN 44 CO 0.63 0.02 -0.16 0.15 -1.32 0.00 0.00 175.29 174.61 1uel s LYS 45 N -3.06 1.08 -0.12 9.60 1.02 0.02 -4.97 119.74 123.30 1uel s LYS 45 Ca 0.60 -1.23 0.01 0.00 0.02 0.00 0.00 55.97 55.37 1uel s LYS 45 Cb -0.10 -1.09 0.02 0.00 -0.52 0.00 0.00 37.83 36.14 1uel s LYS 45 CO 0.14 0.23 -0.13 -0.51 -0.92 0.00 0.00 175.35 174.16 1uel s LEU 46 N -2.31 1.59 -0.10 3.17 2.01 -1.26 -1.61 118.68 120.17 1uel s LEU 46 Ca 0.09 -0.42 -0.00 0.00 0.01 0.00 0.00 54.13 53.80 1uel s LEU 46 Cb -0.07 -1.06 0.02 0.00 0.01 0.00 0.00 46.19 45.10 1uel s LEU 46 CO 0.04 -0.04 -0.06 -0.63 1.01 0.00 0.00 176.35 176.67 1uel s ILE 47 N 1.31 0.89 0.04 -0.59 1.09 -0.18 -0.59 121.20 123.17 1uel s ILE 47 Ca -0.00 -0.21 0.05 0.00 -1.10 0.00 0.00 60.65 59.39 1uel s ILE 47 Cb -0.14 -0.93 -0.02 0.00 -1.06 0.00 0.00 42.46 40.31 1uel s ILE 47 CO -0.06 0.34 -0.15 -0.47 -0.10 0.00 0.00 174.94 174.50 1uel s TYR 48 N 1.68 1.31 -0.99 3.97 5.04 0.15 -1.32 117.35 127.18 1uel s TYR 48 Ca 0.03 -0.37 0.00 0.00 -2.44 0.00 0.00 57.07 54.30 1uel s TYR 48 Cb -0.13 -0.77 0.00 0.00 0.35 0.00 0.00 41.96 41.41 1uel s TYR 48 CO -0.07 0.05 0.00 0.00 -1.34 0.00 0.00 175.55 174.19 1uel n ALA 49 N 1.82 -0.51 -1.08 3.97 0.00 -1.26 -0.88 120.51 122.56 1uel n ALA 49 Ca -0.18 0.12 -0.03 0.00 0.00 0.00 0.00 53.44 53.35 1uel n ALA 49 Cb 0.54 -1.26 -0.01 0.00 0.00 0.00 0.00 19.45 18.72 1uel n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1uel n GLY 50 N -0.50 0.61 3.27 0.00 0.00 -1.26 -5.06 105.19 102.24 1uel n GLY 50 Ca -0.12 -0.70 -0.24 0.00 0.00 0.00 0.00 46.02 44.97 1uel n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1uel s LYS 51 N -1.87 1.12 -0.07 1.61 -0.14 -0.06 -5.14 119.74 115.20 1uel s LYS 51 Ca 0.00 -1.11 -0.27 0.00 -1.36 0.00 0.00 55.97 53.23 1uel s LYS 51 Cb 0.00 -1.35 -0.03 0.00 -1.68 0.00 0.00 37.83 34.78 1uel s LYS 51 CO 0.00 0.32 0.85 0.42 -0.76 0.00 0.00 175.35 176.18 1uel s ILE 52 N -1.12 4.93 -0.03 2.17 1.01 -1.26 -0.68 121.20 126.22 1uel s ILE 52 Ca 0.06 1.74 -0.30 0.00 0.00 0.00 0.00 60.65 62.15 1uel s ILE 52 Cb -0.10 -4.18 -0.05 0.00 0.01 0.00 0.00 42.46 38.14 1uel s ILE 52 CO 0.04 0.15 1.40 -0.76 0.00 0.00 0.00 174.94 175.77 1uel s LEU 53 N 1.24 4.30 -0.04 2.97 1.43 0.24 -4.95 118.68 123.87 1uel s LEU 53 Ca 0.44 2.06 -0.30 0.00 -1.03 0.00 0.00 54.13 55.30 1uel s LEU 53 Cb -0.19 -3.56 -0.04 0.00 0.03 0.00 0.00 46.19 42.43 1uel s LEU 53 CO 0.20 -0.74 1.35 0.20 0.23 0.00 0.00 176.35 177.60 1uel s ASN 54 N 2.01 6.90 0.19 2.29 -0.87 -1.26 -4.78 114.94 119.43 1uel s ASN 54 Ca 0.63 1.99 -0.15 0.00 -1.57 0.00 0.00 52.86 53.77 1uel s ASN 54 Cb -0.30 -2.56 0.18 0.00 -0.02 0.00 0.00 41.25 38.56 1uel s ASN 54 CO 0.25 -0.70 1.65 0.44 -2.57 0.00 0.00 177.10 176.17 1uel h ASP 55 N 7.88 -0.46 0.87 -1.22 5.19 -1.94 -1.59 116.42 125.15 1uel h ASP 55 Ca -0.36 0.16 0.00 0.00 -0.62 0.00 0.00 57.03 56.21 1uel h ASP 55 Cb 1.16 0.32 0.00 0.00 0.18 0.00 0.00 39.33 40.99 1uel h ASP 55 CO 0.91 -0.16 0.00 -0.67 -3.12 0.00 0.00 179.24 176.19 1uel n ASP 56 N -5.36 0.00 -4.83 6.45 2.03 -1.26 -0.97 116.55 112.62 1uel n ASP 56 Ca 0.05 0.46 -0.35 0.00 0.52 0.00 0.00 54.79 55.48 1uel n ASP 56 Cb 0.28 -0.49 -0.06 0.00 -0.72 0.00 0.00 41.12 40.14 1uel n ASP 56 CO 0.00 0.00 0.00 -0.89 -1.92 0.00 0.00 177.20 174.39 1uel s THR 57 N -2.97 4.60 0.61 5.18 2.01 -0.60 -4.87 115.64 119.60 1uel s THR 57 Ca 0.13 1.16 -0.14 0.00 0.31 0.00 0.00 61.69 63.16 1uel s THR 57 Cb 0.17 -3.76 -0.03 0.00 0.01 0.00 0.00 72.50 68.89 1uel s THR 57 CO 0.47 0.05 1.04 0.00 -0.69 0.00 0.00 174.62 175.50 1uel s ALA 58 N -1.71 2.81 0.32 7.40 0.00 -1.26 -1.61 121.76 127.71 1uel s ALA 58 Ca 0.48 0.25 0.07 0.00 0.00 0.00 0.00 51.96 52.75 1uel s ALA 58 Cb -0.14 -3.19 0.55 0.00 0.00 0.00 0.00 23.12 20.34 1uel s ALA 58 CO 0.20 -0.80 1.78 -0.07 0.00 0.00 0.00 175.76 176.86 1uel h LEU 59 N 0.19 0.29 -2.42 0.00 3.38 -1.70 -2.81 115.31 112.24 1uel h LEU 59 Ca -0.46 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.42 1uel h LEU 59 Cb 1.21 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.88 1uel h LEU 59 CO 0.58 0.57 0.01 0.11 0.09 0.00 0.00 178.44 179.80 1uel h LYS 60 N 0.26 0.00 0.00 1.13 1.57 -1.86 -2.52 116.57 115.14 1uel h LYS 60 Ca 0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 1uel h LYS 60 Cb 0.64 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.95 1uel h LYS 60 CO 0.05 0.00 0.00 0.93 -0.57 0.00 0.00 179.45 179.86 1uel h GLU 61 N 0.00 0.00 -0.00 3.15 4.39 -1.89 -2.93 114.58 117.29 1uel h GLU 61 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1uel h GLU 61 Cb 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.67 1uel h GLU 61 CO -0.00 0.00 -0.04 0.66 -1.16 0.00 0.00 179.01 178.47 1uel n TYR 62 N -2.41 0.00 -4.23 4.33 4.01 -0.95 -5.03 117.16 112.88 1uel n TYR 62 Ca 0.00 0.00 -0.37 0.00 -0.16 0.00 0.00 57.90 57.38 1uel n TYR 62 Cb 0.17 0.00 -0.04 0.00 -0.31 0.00 0.00 39.34 39.16 1uel n TYR 62 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 1uel n LYS 63 N -0.08 -2.57 -1.74 -0.72 4.76 -1.11 -4.94 118.16 111.75 1uel n LYS 63 Ca 0.02 0.31 -0.40 0.00 -2.87 0.00 0.00 58.31 55.37 1uel n LYS 63 Cb 0.10 -5.01 0.02 0.00 -1.84 0.00 0.00 35.03 28.29 1uel n LYS 63 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 1uel n ILE 64 N -4.24 2.69 -4.43 -0.18 5.41 -1.26 -5.04 119.36 112.31 1uel n ILE 64 Ca 0.09 -0.50 -0.24 0.00 1.00 0.00 0.00 62.75 63.10 1uel n ILE 64 Cb 0.48 -1.75 -0.11 0.00 -0.71 0.00 0.00 39.64 37.55 1uel n ILE 64 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1uel s ASP 65 N -0.48 3.33 0.25 4.38 2.15 -1.26 -5.02 116.67 120.02 1uel s ASP 65 Ca 0.61 -0.96 0.03 0.00 0.43 0.00 0.00 52.55 52.66 1uel s ASP 65 Cb -0.47 -0.25 0.29 0.00 -0.30 0.00 0.00 42.92 42.19 1uel s ASP 65 CO 0.58 0.03 1.60 -0.33 -0.17 0.00 0.00 175.17 176.88 1uel h GLU 66 N 2.67 0.33 0.06 4.34 5.08 -1.97 -3.27 114.58 121.82 1uel h GLU 66 Ca -0.42 -0.19 -0.24 0.00 -1.00 0.00 0.00 59.36 57.51 1uel h GLU 66 Cb 1.24 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.49 1uel h GLU 66 CO 0.56 0.76 -1.11 0.87 -1.00 0.00 0.00 179.01 179.09 1uel h LYS 67 N 0.26 0.15 -7.78 2.33 1.79 -1.98 -3.39 116.57 107.95 1uel h LYS 67 Ca 0.01 -0.25 -0.45 0.00 -2.18 0.00 0.00 60.65 57.79 1uel h LYS 67 Cb 0.98 0.09 0.16 0.00 -1.58 0.00 0.00 32.23 31.88 1uel h LYS 67 CO 0.08 1.10 0.40 1.21 -1.08 0.00 0.00 179.45 181.17 1uel s ASN 68 N -6.94 3.06 0.03 0.86 3.84 -1.24 -5.03 114.94 109.52 1uel s ASN 68 Ca -0.02 0.34 0.04 0.00 0.21 0.00 0.00 52.86 53.44 1uel s ASN 68 Cb 0.09 -0.44 -0.02 0.00 -0.55 0.00 0.00 41.25 40.33 1uel s ASN 68 CO 0.85 -2.77 -0.13 0.72 -2.79 0.00 0.00 177.10 172.98 1uel s PHE 69 N -3.80 1.13 0.42 0.43 -0.12 -1.26 -4.13 117.98 110.65 1uel s PHE 69 Ca 0.73 -0.34 0.02 0.00 -0.05 0.00 0.00 56.93 57.29 1uel s PHE 69 Cb -0.05 -0.68 -0.01 0.00 -0.63 0.00 0.00 43.02 41.66 1uel s PHE 69 CO 0.53 0.02 0.62 0.54 -0.05 0.00 0.00 175.22 176.88 1uel s VAL 70 N -0.80 4.06 -0.15 -2.49 0.11 0.02 -4.94 120.40 116.21 1uel s VAL 70 Ca 0.01 -0.61 -0.03 0.00 -2.93 0.00 0.00 61.98 58.42 1uel s VAL 70 Cb -0.07 -3.48 -0.03 0.00 -1.53 0.00 0.00 36.38 31.27 1uel s VAL 70 CO 0.01 -0.30 -0.05 -0.69 -3.33 0.00 0.00 175.10 170.74 1uel s VAL 71 N -2.46 3.77 -0.05 2.04 1.01 -0.43 -1.65 120.40 122.63 1uel s VAL 71 Ca 0.47 -0.40 0.01 0.00 0.00 0.00 0.00 61.98 62.06 1uel s VAL 71 Cb -0.10 -2.64 -0.03 0.00 0.00 0.00 0.00 36.38 33.61 1uel s VAL 71 CO 0.36 0.50 -0.06 0.54 0.00 0.00 0.00 175.10 176.45 1uel s VAL 72 N 0.31 3.77 0.16 2.92 0.11 -0.55 -1.01 120.40 126.12 1uel s VAL 72 Ca -0.05 -0.53 0.01 0.00 -2.93 0.00 0.00 61.98 58.48 1uel s VAL 72 Cb -0.14 -2.57 -0.04 0.00 -1.53 0.00 0.00 36.38 32.09 1uel s VAL 72 CO 0.03 0.54 0.01 0.00 -3.33 0.00 0.00 175.10 172.36 1uel s MET 73 N -1.00 1.07 -0.02 1.54 0.23 -0.64 -3.56 119.30 116.93 1uel s MET 73 Ca 0.14 -1.52 0.01 0.00 -1.03 0.00 0.00 55.69 53.29 1uel s MET 73 Cb -0.11 -0.16 0.01 0.00 -1.53 0.00 0.00 34.83 33.04 1uel s MET 73 CO 0.03 -0.16 -0.02 0.54 -2.03 0.00 0.00 175.02 173.38 1uel s VAL 74 N -3.74 0.27 0.82 5.16 0.11 -1.26 -0.80 120.40 120.96 1uel s VAL 74 Ca 0.24 -0.07 -0.12 0.00 -2.93 0.00 0.00 61.98 59.10 1uel s VAL 74 Cb 0.06 -0.28 0.09 0.00 -1.53 0.00 0.00 36.38 34.72 1uel s VAL 74 CO 0.04 0.11 1.19 0.42 -3.33 0.00 0.00 175.10 173.53 1uel s THR 75 N 0.37 2.01 0.23 5.04 -4.23 -1.10 -5.03 115.64 112.93 1uel s THR 75 Ca -0.04 -0.01 0.07 0.00 -1.18 0.00 0.00 61.69 60.53 1uel s THR 75 Cb -0.07 -3.00 -0.05 0.00 1.34 0.00 0.00 72.50 70.72 1uel s THR 75 CO -0.01 0.00 -0.10 -1.59 -0.54 0.00 0.00 174.62 172.38 1uel s LYS 76 N -5.60 1.40 0.92 3.99 -2.85 -1.26 -5.06 119.74 111.27 1uel s LYS 76 Ca 0.63 -1.66 -0.11 0.00 -1.00 0.00 0.00 55.97 53.83 1uel s LYS 76 Cb -0.10 -1.08 0.10 0.00 -2.06 0.00 0.00 37.83 34.69 1uel s LYS 76 CO 0.49 0.11 0.89 -2.30 0.10 0.00 0.00 175.35 174.64 1uel n PRO 77 N -0.45 -0.33 -0.08 1.78 -0.02 -1.26 -5.00 135.00 129.64 1uel n PRO 77 Ca -0.07 -0.04 0.00 0.00 -2.02 0.00 0.00 63.50 61.38 1uel n PRO 77 Cb 0.62 -2.20 0.00 0.00 -0.02 0.00 0.00 33.50 31.90 1uel n PRO 77 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 1uel n LYS 78 N -3.23 0.38 -0.74 -0.52 5.02 -1.26 -5.13 118.16 112.67 1uel n LYS 78 Ca 0.10 -0.74 -0.30 0.00 -2.02 0.00 0.00 58.31 55.36 1uel n LYS 78 Cb 0.52 -0.58 0.25 0.00 -0.02 0.00 0.00 35.03 35.20 1uel n LYS 78 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1uel s ALA 79 N -0.19 -0.06 -0.25 7.82 0.00 -1.26 -4.83 121.76 122.99 1uel s ALA 79 Ca 0.01 -0.68 -0.02 0.00 0.00 0.00 0.00 51.96 51.27 1uel s ALA 79 Cb 0.01 -3.00 0.00 0.00 0.00 0.00 0.00 23.12 20.13 1uel s ALA 79 CO 0.00 -3.92 0.09 0.28 0.00 0.00 0.00 175.76 172.22 1uel n VAL 80 N -5.04 -9.39 -0.96 0.00 0.31 -1.26 -5.06 118.33 96.93 1uel n VAL 80 Ca 0.10 1.24 -0.29 0.00 -0.01 0.00 0.00 64.34 65.38 1uel n VAL 80 Cb 0.58 -6.26 0.19 0.00 -0.91 0.00 0.00 33.84 27.45 1uel n VAL 80 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 1uel s SER 81 N -1.42 2.26 0.90 4.52 0.01 -1.26 -5.07 113.70 113.63 1uel s SER 81 Ca 0.04 1.40 -0.11 0.00 1.31 0.00 0.00 55.95 58.58 1uel s SER 81 Cb -0.01 -2.09 0.13 0.00 0.21 0.00 0.00 66.02 64.26 1uel s SER 81 CO 0.59 -3.39 1.09 0.42 0.41 0.00 0.00 173.24 172.36 1uel s THR 82 N -2.78 2.67 1.01 1.44 -4.23 -1.26 -5.04 115.64 107.44 1uel s THR 82 Ca 0.66 0.22 -0.12 0.00 -1.18 0.00 0.00 61.69 61.27 1uel s THR 82 Cb -0.21 -2.64 0.16 0.00 1.34 0.00 0.00 72.50 71.15 1uel s THR 82 CO 0.60 -0.28 0.86 -2.65 -0.54 0.00 0.00 174.62 172.60 1uel n PRO 83 N -3.92 -1.02 -1.77 3.99 -0.02 -1.26 -4.95 135.00 126.05 1uel n PRO 83 Ca 0.07 -0.25 -0.42 0.00 -2.02 0.00 0.00 63.50 60.88 1uel n PRO 83 Cb 0.55 -2.16 -0.03 0.00 -0.02 0.00 0.00 33.50 31.84 1uel n PRO 83 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel s ALA 84 N -2.50 3.68 0.56 3.55 0.00 -1.26 -4.99 121.76 120.81 1uel s ALA 84 Ca 0.64 1.32 -0.20 0.00 0.00 0.00 0.00 51.96 53.73 1uel s ALA 84 Cb -0.22 -3.77 -0.06 0.00 0.00 0.00 0.00 23.12 19.06 1uel s ALA 84 CO 0.62 -1.32 0.93 -2.30 0.00 0.00 0.00 175.76 173.70 1uel n PRO 85 N 6.33 0.97 0.29 0.00 -0.02 -1.26 -4.92 135.00 136.39 1uel n PRO 85 Ca 0.18 0.37 0.15 0.00 -2.02 0.00 0.00 63.50 62.18 1uel n PRO 85 Cb 0.40 -2.10 0.87 0.00 -0.02 0.00 0.00 33.50 32.64 1uel n PRO 85 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1uel h ALA 86 N 0.70 1.31 0.00 3.55 0.00 -2.01 -2.52 119.26 120.28 1uel h ALA 86 Ca -0.47 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.37 1uel h ALA 86 Cb 1.36 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.14 1uel h ALA 86 CO 0.52 0.07 -0.06 1.79 0.00 0.00 0.00 179.25 181.56 1uel h THR 87 N 0.00 0.38 0.03 0.00 1.35 -1.96 -0.78 112.91 111.92 1uel h THR 87 Ca -0.00 -0.35 -0.22 0.00 -0.55 0.00 0.00 66.41 65.29 1uel h THR 87 Cb 0.18 1.25 -0.01 0.00 -1.73 0.00 0.00 68.15 67.84 1uel h THR 87 CO 0.01 0.06 -0.98 -0.07 -0.25 0.00 0.00 175.52 174.29 1uel h LEU 88 N 0.00 0.33 -0.05 3.87 3.38 -1.82 -3.29 115.31 117.73 1uel h LEU 88 Ca -0.00 -0.29 -0.09 0.00 0.09 0.00 0.00 57.88 57.60 1uel h LEU 88 Cb 0.24 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.90 1uel h LEU 88 CO 0.01 1.12 -0.30 -0.08 0.09 0.00 0.00 178.44 179.28 1uel h GLU 89 N 0.12 0.29 -3.18 1.13 4.81 -1.60 -3.51 114.58 112.64 1uel h GLU 89 Ca -0.07 -0.25 0.34 0.00 -0.13 0.00 0.00 59.36 59.26 1uel h GLU 89 Cb 1.64 0.06 -0.15 0.00 0.63 0.00 0.00 28.75 30.93 1uel h GLU 89 CO 0.15 0.91 -0.92 1.58 -0.73 0.00 0.00 179.01 180.00 1uel n HIS 90 N -4.45 -3.54 -2.11 0.92 -0.00 -0.34 -4.97 115.22 100.73 1uel n HIS 90 Ca -0.09 1.88 -0.28 0.00 -0.00 0.00 0.00 57.72 59.23 1uel n HIS 90 Cb 0.50 -3.22 0.04 0.00 -0.00 0.00 0.00 29.99 27.31 1uel n HIS 90 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 1uel s HIS 91 N -3.39 3.25 0.14 1.57 2.46 -1.26 -5.05 115.29 113.01 1uel s HIS 91 Ca 0.00 0.83 -0.03 0.00 0.47 0.00 0.00 55.06 56.32 1uel s HIS 91 Cb 0.00 -2.97 -0.03 0.00 -0.13 0.00 0.00 32.58 29.45 1uel s HIS 91 CO 0.00 -1.08 0.12 -3.38 -2.47 0.00 0.00 174.74 167.93 1uel s HIS 92 N -3.22 0.71 0.20 3.88 -3.43 -1.26 -5.19 115.29 106.98 1uel s HIS 92 Ca 0.57 -1.08 0.00 0.00 -0.80 0.00 0.00 55.06 53.74 1uel s HIS 92 Cb -0.11 -0.35 -0.04 0.00 -1.43 0.00 0.00 32.58 30.65 1uel s HIS 92 CO 0.48 -0.58 0.08 -1.01 -2.00 0.00 0.00 174.74 171.72 1uel s HIS 93 N -4.02 1.22 0.23 0.38 3.76 -1.26 -5.19 115.29 110.41 1uel s HIS 93 Ca 0.22 -1.22 0.00 0.00 -0.15 0.00 0.00 55.06 53.90 1uel s HIS 93 Cb 0.06 -0.67 -0.04 0.00 1.11 0.00 0.00 32.58 33.04 1uel s HIS 93 CO 0.01 -0.44 0.12 -1.01 -0.85 0.00 0.00 174.74 172.57 1uel s HIS 94 N -3.92 1.32 -2.00 1.40 3.76 -1.26 -5.37 115.29 109.22 1uel s HIS 94 Ca 0.33 -1.31 0.06 0.00 -0.15 0.00 0.00 55.06 53.99 1uel s HIS 94 Cb 0.07 -0.70 0.36 0.00 1.11 0.00 0.00 32.58 33.42 1uel s HIS 94 CO 0.09 -0.53 0.83 1.58 -0.85 0.00 0.00 174.74 175.86